Professor Milorad V. Milošević

@article{PhysRevB.110.115410,

title = {Electronic band structure of high-symmetry homobilayers of transition metal dichalcogenides},

author = {Heng Zhang and Wen Xu and Yiming Xiao and Francois M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.110.115410},

doi = {10.1103/PhysRevB.110.115410},

year  = {2024},

date = {2024-09-01},

urldate = {2024-09-01},

journal = {Phys. Rev. B},

volume = {110},

issue = {11},

pages = {115410},

publisher = {American Physical Society},

abstract = {High-symmetric homobilayer transition metal dichalcogenides (TMDs) are important members of the bilayer (BL) van der Waals material family. Here we present a systematic study of the electronic band structure in low-energy regime in homo-BL TMD structures by using the standard 𝑘·𝑝 method. Six types of BL TMD stacking configurations, which satisfy the 𝐶3 symmetry are considered and they are HM

M, HM

X, HX

X, RM

M, RM

X, and RX

M. The intrinsic spin-orbit coupling (SOC) in the conduction and valence bands and the phase of interlayer hopping matrix elements are included in our investigation. Taking BL MoS2 as an example, we examine the electronic energy spectra, the electron density of states, and the Fermi energies in these BL structures. We find that the electron energy dispersions in high-symmetric BL TMDs are not parabolic-like, where the band parameters (such as the energy gap, the effective electron band mass and the fourth-order correction coefficient in different subbands) depend markedly on the stacking configurations. Interestingly, the spin splitting in H-stacked BL TMDs is suppressed because of center-inversion symmetry and time-reversal symmetry. Importantly, the phase of the interlayer hopping matrix element affects significantly the electronic properties of HX

X and RM

M stacked BL TMDs. The methodology and the results presented in this study can foster further exploration of the basic physical properties of BL TMDs for potential applications in electronics and optoelectronics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Wu2024,

title = {Realization of a 2D Lieb Lattice in a Metal–Inorganic Framework with Partial Flat Bands and Topological Edge States},

author = {Wenjun Wu and Shuo Sun and Chi Sin Tang and Jing Wu and Yu Ma and Lingfeng Zhang and Chuanbing Cai and Jianxin Zhong and Milorad V. Milošević and Andrew T. S. Wee and Xinmao Yin},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202405615},

doi = {10.1002/adma.202405615},

issn = {1521-4095},

year  = {2024},

date = {2024-08-23},

urldate = {2024-08-23},

journal = {Advanced Materials},

publisher = {Wiley},

abstract = {Flat bands and Dirac cones in materials are the source of the exotic electronic and topological properties. The Lieb lattice is expected to host these electronic structures, arising from quantum destructive interference. Nevertheless, the experimental realization of a 2D Lieb lattice remained challenging to date due to its intrinsic structural instability. After computationally designing a Platinum-Phosphorus (Pt-P) Lieb lattice, it has successfully overcome its structural instability and synthesized on a gold substrate via molecular beam epitaxy. Low-temperature scanning tunneling microscopy and spectroscopy verify the Lieb lattice's morphology and electronic flat bands. Furthermore, topological Dirac edge states stemming from pronounced spin-orbit coupling induced by heavy Pt atoms are predicted. These findings convincingly open perspectives for creating metal–inorganic framework-based atomic lattices, offering prospects for strongly correlated phases interplayed with topology.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.8.074201,

title = {Tuning the quantum phase transition of an ultrathin magnetic topological insulator},

author = {Mohammad Shafiei and Farhad Fazileh and Franıfmmode mboxçelse çfiois M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.074201},

doi = {10.1103/PhysRevMaterials.8.074201},

year  = {2024},

date = {2024-07-25},

urldate = {2024-07-01},

journal = {Phys. Rev. Mater.},

volume = {8},

issue = {7},

pages = {074201},

publisher = {American Physical Society},

abstract = {We explore the effect of thickness, magnetization direction, strain, and gating on the topological quantum phase transition of a thin-film magnetic topological insulator. Reducing the film thickness to the ultrathin regime couples the edge states on the two surfaces, opening a gap known as the hybridization gap, and causing a phase transition from a topological insulator to a normal insulator (NI). An out-of-plane/in-plane magnetization of size proportional to the hybridization gap triggers a phase transition from a normal insulator state to a quantum anomalous Hall (QAH)/semimetal state. A magnetization tilt by angle 𝜃 from the out-of-plane axis influences the topological phase transition in a way that for sufficiently large 𝜃, no phase transition from NI to QAH can be observed regardless of the sample thickness or magnetization, and for 𝜃 close to 𝜋/2 the system transits to a semimetal phase. Furthermore, we demonstrate that compressive/tensile strain can be used to decrease/increase the magnetization threshold for the topological phase transition. Finally, we reveal the effect of a vertical potential acting on the film, be it due to the substrate or applied gating, which breaks inversion symmetry and raises the magnetization threshold for the transition from NI to QAH state.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.8.075201,

title = {Optical properties of metallic MXene multilayers through advanced first-principles calculations},

author = {Zafer Kandemir and Pino D'Amico and Giacomo Sesti and Claudia Cardoso and Milorad V. Milošević and Cem Sevik},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.075201},

doi = {10.1103/PhysRevMaterials.8.075201},

year  = {2024},

date = {2024-07-22},

urldate = {2024-07-01},

journal = {Phys. Rev. Mater.},

volume = {8},

issue = {7},

pages = {075201},

publisher = {American Physical Society},

abstract = {Having a strong electromagnetic absorption, MXene multilayers are readily envisaged for applications in electromagnetic shields and related prospective technology. However, an 𝑎𝑏 initio characterization of the optical properties of MXenes is still lacking, due in part to major difficulties with the treatment of metallicity in the first-principles approaches. Here we addressed the latter challenge, after a careful treatment of intraband transitions, to present a thorough analysis of the electronic and optical properties of a selected set of metallic MXene layers based on density functional theory (DFT) and many-body perturbation theory calculations. Our results reveal that the 𝐺𝑊 corrections are particularly important in regions of the band structure where 𝑑 and 𝑝 states hybridize. For some systems, we show that 𝐺𝑊 corrections open a gap between occupied states, resulting in a band structure that closely resembles that of an intrinsic transparent conductor, thereby opening an additional line of prospective applications for the MXenes family. Nevertheless, 𝐺𝑊 and Bethe-Salpeter corrections have a minimal influence on the absorption spectra, in contrast to what is typically observed in semiconductor layers. Our present results suggest that calculations within the independent particle approximation (IPA) calculations are sufficiently accurate for assessing the optical characteristics of bulk-layered MXene materials. Finally, our calculated dielectric properties and absorption spectra, in agreement with existing experimental data, confirm the potential of MXenes as effective infrared emitters.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.110.024507,

title = {High-Tc Berezinskii-Kosterlitz-Thouless transition in two-dimensional superconducting systems with coupled deep and quasiflat electronic bands with Van Hove singularities},

author = {Sathish Kumar Paramasivam and Shakhil Ponnarassery Gangadharan and Milorad V. Milošević and Andrea Perali},

url = {https://link.aps.org/doi/10.1103/PhysRevB.110.024507},

doi = {10.1103/PhysRevB.110.024507},

year  = {2024},

date = {2024-07-12},

urldate = {2024-07-12},

journal = {Phys. Rev. B},

volume = {110},

issue = {2},

pages = {024507},

publisher = {American Physical Society},

abstract = {In the pursuit of higher critical temperature of superconductivity, quasiflat electronic bands and Van Hove singularities in two dimensions (2D) have emerged as a potential approach to enhance Cooper pairing on the basis of mean-field expectations. However, these special electronic features suppress the superfluid stiffness and, hence, the Berezinskii-Kosterlitz-Thouless (BKT) transition in 2D superconducting systems, leading to the emergence of a significant pseudogap regime due to superconducting fluctuations. In the strong-coupling regime, one finds that superfluid stiffness is inversely proportional to the superconducting gap, which is the predominant factor contributing to the strong suppression of superfluid stiffness. Here we reveal that the aforementioned limitation is avoided in a 2D superconducting electronic system with a quasiflat electronic band with a strong pairing strength coupled to a deep band with weak electronic pairing strength. Owing to the multiband effects, we demonstrate a screening-like mechanism that circumvents the suppression of the superfluid stiffness. We report the optimal conditions for achieving a large enhancement of the BKT transition temperature and a substantial shrinking of the pseudogap regime by tuning the intraband couplings and the pair-exchange coupling between the two band-condensates.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.8.064001,

title = {Strong spin-lattice coupling and high-temperature magnetic ordering in monolayer chromium dichalcogenides},

author = {A. González-Garc'ıa and C. Bacaksiz and T. Frauenheim and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.064001},

doi = {10.1103/PhysRevMaterials.8.064001},

year  = {2024},

date = {2024-06-13},

urldate = {2024-06-01},

journal = {Phys. Rev. Mater.},

volume = {8},

issue = {6},

pages = {064001},

publisher = {American Physical Society},

abstract = {We detail the magnetic properties of monolayer Cr⁢𝑋2 and its Janus counterparts Cr⁢𝑋⁢𝑌 (𝑋,𝑌=S,Se,Te, with 𝑋≠𝑌) using ab initio methods and Landau-Lifshitz-Gilbert magnetization dynamics, and uncover the pronouncedly strong interplay between their structure symmetry and the magnetic order. The relaxation of nonmagnetic chalcogen atoms, that carry large spin-orbit coupling, changes the energetically preferential magnetic order between in-plane antiferromagnetic and tilted ferromagnetic one. The considered Janus monolayers exhibit sizable Dzyaloshinskii-Moriya interaction, in some cases above 20% of the isotropic exchange, and critical temperature of the long-range magnetic order in the vicinity or even significantly above the room temperature.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.245413,

title = {Strain and stacking registry effects on the hyperbolicity of exciton polaritons in few-layer black phosphorus},

author = {Diana M. N. Thomen and Cem Sevik and Milorad V. Milošević and Lara K. Teles and Andrey Chaves},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.245413},

doi = {10.1103/PhysRevB.109.245413},

year  = {2024},

date = {2024-06-10},

urldate = {2024-06-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {24},

pages = {245413},

publisher = {American Physical Society},

abstract = {We analyze, from first-principles calculations, the excitonic properties of monolayer black phosphorus (BP) under strain, as well as of bilayer BP with different stacking registries, as a base platform for the observation and use of hyperbolic polaritons. In the unstrained case, our results confirm the in-plane hyperbolic behavior of polaritons coupled to the ground-state excitons in both mono- and bilayer systems, as observed in recent experiments. With strain, we reveal that the exciton-polariton hyperbolicity in monolayer BP is enhanced (reduced) by compressive (tensile) strain in the zig-zag direction of the crystal. In the bilayer case, different stacking registries are shown to exhibit hyperbolic exciton polaritons with different dispersion, while also peaking at different frequencies. This renders both mechanical stress and stacking registry control as practical tools for tuning physical properties of hyperbolic exciton polaritons in black phosphorus, which facilitates detection and further optoelectronic use of these quasiparticles.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.8.055002,

title = {Electron-phonon coupling and thermal conductivity of MAB compounds},

author = {Tuğbey Kocabaş and Bipasa Samanta and Elisangela da Silva Barboza and Cem Sevik and Milorad V. Milošević and Deniz Çakır},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.055002},

doi = {10.1103/PhysRevMaterials.8.055002},

year  = {2024},

date = {2024-05-21},

urldate = {2024-05-01},

journal = {Phys. Rev. Mater.},

volume = {8},

issue = {5},

pages = {055002},

publisher = {American Physical Society},

abstract = {We investigated the electron-phonon (e-ph) coupling and vibrational thermal conductivity in the representative MAB compounds, namely MoAlB, WAlB, Tc2⁢AlB2, and Cr2⁢AlB2. The spectral distribution functions of e-ph interaction, obtained through ab initio linear-response calculations, reveal that the electron-phonon coupling values range from low (0.15) to moderate (0.58). With such e-ph coupling, out of the considered compounds, only Tc2⁢AlB2 exhibits a superconducting transition, at 4 K. We further evaluated the thermal conductivity and associated properties like scattering rates, obtained using ab initio and other methodologies. The latter included the iterative solution of the Peierls-Boltzmann transport equation, using hiphive package for advanced optimization and machine learning techniques, and employing maximum likelihood estimation to approximate scattering rates from a limited set of scattering processes. We found that these methods yield nearly identical predictions for thermal conductivity values, with a significant decrease in the computational cost compared to the first-principles methods. We examined interactions arising from both three-phonon (3⁢𝑝⁢ℎ) and four-phonon (4⁢𝑝⁢ℎ) scattering processes. The 4⁢𝑝⁢ℎ interactions demonstrated a smaller yet significant impact on the overall vibrational thermal conductivity, most notably in Tc2⁢AlB2. Our findings indicate that Cr2⁢AlB2 has the highest thermal conductivity across all considered crystal directions, with the thermal conductivity being spatially anisotropic, most pronouncedly in Tc2⁢AlB2. Finally, we show that empirical expressions based on Slack models are well suited for screening the thermal conductivity properties of MAB phases, and can be employed to establish upper and lower limits of their thermal conductivity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.195418,

title = {Longitudinal and transverse mobilities of $n$-type monolayer transition metal dichalcogenides in the presence of proximity-induced interactions at low temperature},

author = {J. Liu and W. Xu and Y. M. Xiao and L. Ding and H. W. Li and B. Van Duppen and Milorad V. Milošević and F. M. Peeters},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.195418},

doi = {10.1103/PhysRevB.109.195418},

year  = {2024},

date = {2024-05-08},

urldate = {2024-05-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {19},

pages = {195418},

publisher = {American Physical Society},

abstract = {We present a detailed theoretical investigation on the electronic transport properties of n-type monolayer (ML) transition metal dichalcogenides (TMDs) at low temperature in the presence of proximity-induced interactions such as Rashba spin-orbit coupling (RSOC) and the exchange interaction. The electronic band structure is calculated by solving the Schrödinger equation with a k⋅p Hamiltonian, and the electric screening induced by electron-electron interaction is evaluated under a standard random phase approximation approach. In particular, the longitudinal and transverse or Hall mobilities are calculated by using a momentum-balance equation derived from a semiclassical Boltzmann equation, where the electron-impurity interaction is considered as the principal scattering center at low temperature. The obtained results show that the RSOC can induce the in-plane spin components for spin-split subbands in different valleys, while the exchange interaction can lift the energy degeneracy for electrons in different valleys. The opposite signs of Berry curvatures in the two valleys would introduce opposite directions of Lorentz force on valley electrons. As a result, the transverse currents from nondegenerate valleys can no longer be canceled out so that the transverse current or Hall mobility can be observed. Interestingly, we find that at a fixed effective Zeeman field, the lowest spin-split conduction subband in ML-TMDs can be tuned from one in the K′-valley to one in the K-valley by varying the Rashba parameter. The occupation of electrons in different valleys also varies with changing carrier density. Therefore, we can change the magnitude and direction of the Hall current by varying the Rashba parameter, effective Zeeman field, and carrier density by, e.g., the presence of a ferromagnetic substrate and/or applying a gate voltage. By taking the ML-MoS2 as an example, these effects are demonstrated and examined. The important and interesting theoretical findings can be beneficial to experimental observation of the valleytronic effect and to gaining an in-depth understanding of the ML-TMD systems in the presence of proximity-induced interactions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{10.21468/SciPostPhysCore.7.2.024,

title = {Floquet engineering of axion and high-Chern number phases in a topological insulator under illumination},

author = {Mohammad Shafiei and Farhad Fazileh and François M. Peeters and Milorad V. Milošević},

url = {https://scipost.org/10.21468/SciPostPhysCore.7.2.024},

doi = {10.21468/SciPostPhysCore.7.2.024},

year  = {2024},

date = {2024-05-01},

urldate = {2024-01-01},

journal = {SciPost Phys. Core},

volume = {7},

pages = {024},

publisher = {SciPost},

abstract = {Quantum anomalous Hall, high-Chern number, and axion phases in topological insulators are characterized by its Chern invariant C (respectively, C=1, integer C>1, and C=0 with half-quantized Hall conductance of opposite signs on top and bottom surfaces). They are of recent interest because of novel fundamental physics and prospective applications, but identifying and controlling these phases has been challenging in practice. Here we show that these states can be created and switched between in thin films of Bi2Se3 by Floquet engineering, using irradiation by circularly polarized light. We present the calculated phase diagrams of encountered topological phases in Bi2Se3, as a function of wavelength and amplitude of light, as well as sample thickness, after properly taking into account the penetration depth of light and the variation of the gap in the surface states. These findings open pathways towards energy-efficient optoelectronics, advanced sensing, quantum information processing and metrology.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.165441,

title = {Magneto-optical conductivity of monolayer transition metal dichalcogenides in the presence of proximity-induced exchange interaction and external electrical field},

author = {Y. Li and Y. M. Xiao and W. Xu and L. Ding and Milorad V. Milošević and F. M. Peeters},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.165441},

doi = {10.1103/PhysRevB.109.165441},

year  = {2024},

date = {2024-04-26},

urldate = {2024-04-26},

journal = {Phys. Rev. B},

volume = {109},

issue = {16},

pages = {165441},

publisher = {American Physical Society},

abstract = {We theoretically investigate the magneto-optical (MO) properties of monolayer (ML) transition metal dichalcogenides (TMDs) in the presence of external electrical and quantizing magnetic fields and of the proximity-induced exchange interaction. The corresponding Landau Level (LL) structure is studied by solving the Schrödinger equation and the spin polarization in ML-TMDs under the action of the magnetic field is evaluated. The impact of trigonal warping on LLs and MO absorption is examined. Furthermore, the longitudinal MO conductivity is calculated through the dynamical dielectric function under the standard random-phase approximation (RPA) with the Kubo formula. We take 

ML-MoS

2

 as an example to examine the effects of proximity-induced exchange interaction, external electrical and magnetic fields on the MO conductivity induced via intra- and interband electronic transitions among the LLs. For intraband electronic transitions within the conduction or valence bands, we can observe two absorption peaks in terahertz (THz) frequency range. While the interband electronic transitions between conduction and valence LLs show a series of absorption peaks in the visible range. We find that the proximity-induced exchange interaction, the carrier density, the strengths of the external electrical and magnetic fields can effectively modulate the positions of the absorption peaks and the shapes of the MO absorption spectra. The results obtained from this study can benefit to an in-depth understanding of the MO properties of ML-TMDs which can be potentially applied for magneto-optic, spintronic, and valleytronic devices working in visible to THz frequency bandwidths.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.115123,

title = {Collective excitations in three-dimensional Dirac systems},

author = {Q. N. Li and P. Vasilopoulos and F. M. Peeters and W. Xu and Y. M. Xiao and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.115123},

doi = {10.1103/PhysRevB.109.115123},

year  = {2024},

date = {2024-03-13},

urldate = {2024-03-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {11},

pages = {115123},

publisher = {American Physical Society},

abstract = {We provide the plasmon spectrum and related properties of the three-dimensional (3D) Dirac semimetals Na 3 Bi and Cd 3 As 2 based on the random-phase approximation. The necessary one-electron eigenvalues and eigenfunctions are obtained from an effective k ⋅ p Hamiltonian. Below the energy at which the velocity v z along the k z axis vanishes, the density of states differs drastically from that of a 3D electron gas (3DEG) or graphene. The dispersion relation is anisotropic for wave vectors parallel ( q ) and perpendicular ( q z ) to the ( x , y ) plane and is markedly different than that of graphene or a 3DEG. The same holds for the energy-loss function. Both depend sensitively on the position of the Fermi energy E F relative to the region of the Berry curvature of the bands. For E F below the energy at which v z vanishes, the range of the relevant wave vectors q and q z shrinks, for q z by about one order of magnitude.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.094507,

title = {McMillan-Ginzburg-Landau theory of singularities and discommensurations in charge density wave states of transition metal dichalcogenides},

author = {V. N. Moura and A. Chaves and F. M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.094507},

doi = {10.1103/PhysRevB.109.094507},

year  = {2024},

date = {2024-03-11},

urldate = {2024-03-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {9},

pages = {094507},

publisher = {American Physical Society},

abstract = {The McMillan-Ginzburg-Landau (MGL) model for charge density waves (CDW) is employed in a systematic phenomenological study of the different phases that have been probed in recent experiments involving transition metal dichalcogenides. We implemented an efficient imaginary time evolution method to solve the MGL equations, which enabled us to investigate the role of different coupling parameters on the CDW patterns and to perform calculations with different energy functionals that lead to several experimentally observed singularities in the CDW phase profiles. In particular, by choosing the appropriate energy functionals, we were able to obtain phases that go beyond the well-known periodic phase slips (discommensurations), exhibiting also topological defects (i.e., vortex-antivortex pairs), domain walls where the CDW order parameter is suppressed, and even CDW with broken rotational symmetry. Finally, we briefly discuss the effect of these different CDW phases on the profile and critical temperature of the competing superconducting state.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.045129,

title = {Tailoring weak and metallic phases in a strong topological insulator by strain and disorder: Conductance fluctuations signatures},

author = {Mohammad Shafiei and Farhad Fazileh and François M. Peeters and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.045129},

doi = {10.1103/PhysRevB.109.045129},

year  = {2024},

date = {2024-01-20},

urldate = {2024-01-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {4},

pages = {045129},

publisher = {American Physical Society},

abstract = {Transport measurements are readily used to probe different phases in disordered topological insulators (TIs), where determining topological invariants explicitly is challenging. On that note, universal conductance fluctuations (UCF) theory asserts the conductance G for an ensemble has a Gaussian distribution, and that standard deviation δ G depends solely on the symmetries and dimensions of the system. Using a real-space tight-binding Hamiltonian on a system with Anderson disorder, we explore conductance fluctuations in a thin Bi 2 Se 3 film and demonstrate the agreement of their behavior with UCF hypotheses. We further show that magnetic field applied out-of-plane breaks the time-reversal symmetry and transforms the system's Wigner-Dyson class from symplectic to unitary, increasing δ G by √ 2 . Finally, we reveal that while Bi 2 Se 3 is a strong TI, weak TI and metallic phases can be stabilized in presence of strain and disorder, and detected by monitoring the conductance fluctuations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.7.095201,

title = {Ultrastrong plasmon-phonon coupling in double-layer graphene intercalated with a transition-metal dichalcogenide},

author = {Z. H. Tao and E. B. Barros and J. P. da C. Nogueira and F. M. Peeters and A. Chaves and Milorad V. Milošević and I. R. Lavor},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.095201},

doi = {10.1103/PhysRevMaterials.7.095201},

year  = {2023},

date = {2023-09-28},

urldate = {2023-09-28},

journal = {Phys. Rev. Mater.},

volume = {7},

issue = {9},

pages = {095201},

publisher = {American Physical Society},

abstract = {We pursue the premise that plasmon-phonon coupling and hybrid plasmon-phonon modes can be broadly tailored in van der Waals (vdW) heterostructures. While the coupling between optical plasmons in graphene and phonons of substrate materials has already been widely investigated, the coupling of acoustic plasmons to phonons has remained elusive to date. Here we demonstrate that double-layer graphene intercalated with a transition-metal dichalcogenide (TMD) can harbor acoustic plasmon-phonon resonances with particularly high coupling strength. Using the quantum-electrostatic heterostructure method, which takes into account the contribution of each vdW monolayer at the ab initio level, we present the dependence of the plasmon-phonon coupling strength on the thickness of the TMD, as well as on the graphene doping. Our results reveal optimal and experimentally feasible conditions to achieve ultrastrong plasmon-phonon coupling, and thus enable further advances in nanoscale thermal and optical devices of high sensitivity.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Tang2023,

title = {Detection of two-dimensional small polarons at oxide interfaces by optical spectroscopy},

author = {Chi Sin Tang and Shengwei Zeng and Jing Wu and Shunfeng Chen and Muhammad A. Naradipa and Dongsheng Song and Milorad V. Milošević and Ping Yang and Caozheng Diao and Jun Zhou and Stephen J. Pennycook and Mark B. H. Breese and Chuanbing Cai and Thirumalai Venkatesan and Ariando Ariando and Ming Yang and Andrew T. S. Wee and Xinmao Yin},

doi = {10.1063/5.0141814},

issn = {1931-9401},

year  = {2023},

date = {2023-09-01},

urldate = {2023-09-01},

volume = {10},

number = {3},

publisher = {AIP Publishing},

abstract = {Two-dimensional (2D) perovskite oxide interfaces are ideal systems to uncover diverse emergent properties, such as the arising polaronic properties from short-range charge–lattice interactions. Thus, a technique to detect this quasiparticle phenomenon at the buried interface is highly coveted. Here, we report the observation of 2D small-polarons at the LaAlO3/SrTiO3 conducting interface using high-resolution spectroscopic ellipsometry. First-principles investigations show that interfacial electron–lattice coupling mediated by the longitudinal phonon mode facilitates the formation of these polarons. This study resolves the long-standing question by attributing the formation of interfacial 2D small polarons to the significant mismatch between experimentally measured interfacial carrier density and theoretical values. Our study sheds light on the complexity of broken periodic lattice-induced quasi-particle effects and its relationship with exotic phenomena at complex oxide interfaces. Meanwhile, this work establishes spectroscopic ellipsometry as a useful technique to detect and locate optical evidence of polaronic states and other emerging quantum properties at the buried interface.},

keywords = {General Physics and Astronomy},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.108.115303,

title = {Tuning of exciton type by environmental screening},

author = {Igor L. C. Lima and Milorad V. Milošević and F. M. Peeters and Andrey Chaves},

url = {https://link.aps.org/doi/10.1103/PhysRevB.108.115303},

doi = {10.1103/PhysRevB.108.115303},

year  = {2023},

date = {2023-09-01},

urldate = {2023-09-01},

journal = {Phys. Rev. B},

volume = {108},

issue = {11},

pages = {115303},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bekaert2023,

title = {Ginzburg–Landau surface energy of multiband superconductors: derivation and application to selected systems},

author = {Jonas Bekaert and Levie Bringmans and Milorad V. Milošević},

doi = {10.1088/1361-648x/acd217},

issn = {1361-648X},

year  = {2023},

date = {2023-08-16},

urldate = {2023-08-16},

journal = {J. Phys.: Condens. Matter},

volume = {35},

number = {32},

publisher = {IOP Publishing},

abstract = {Abstract

               We determine the energy of an interface between a multiband superconducting and a normal half-space, in presence of an applied magnetic field, based on a multiband Ginzburg–Landau (GL) approach. We obtain that the multiband surface energy is fully determined by the critical temperature, electronic densities of states, and superconducting gap functions associated with the different band condensates. This furthermore yields an expression for the thermodynamic critical magnetic field, in presence of an arbitrary number of contributing bands. Subsequently, we investigate the sign of the surface energy as a function of material parameters, through numerical solution of the GL equations. Here, we consider two distinct cases: (i) standard multiband superconductors with attractive interactions, and (ii) a three-band superconductor with a chiral ground state with phase frustration, arising from repulsive interband interactions. Furthermore, we apply this approach to several prime examples of multiband superconductors, such as metallic hydrogen and MgB2, based on microscopic parameters obtained from first-principles calculations.},

keywords = {Condensed Matter Physics, General Materials Science},

pubstate = {published},

tppubtype = {article}

}

@article{Li2023,

title = {Strain tunable interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayers},

author = {L. L. Li and R. Gillen and M. Palummo and Milorad V. Milošević and F. M. Peeters},

doi = {10.1063/5.0147761},

issn = {1077-3118},

year  = {2023},

date = {2023-07-17},

urldate = {2023-07-17},

volume = {123},

number = {3},

publisher = {AIP Publishing},

abstract = {Recently, interlayer and intralayer excitons in transition metal dichalcogenide heterobilayers have been studied both experimentally and theoretically. In spite of a growing interest, these layer-resolved excitons in the presence of external stimuli, such as strain, remain not fully understood. Here, using density-functional theory calculations with many-body effects, we explore the excitonic properties of vertically stacked MoSe2/WSe2 heterobilayer in the presence of in-plane biaxial strain of up to 5%. We calculate the strain dependence of exciton absorption spectrum, oscillator strength, wave function, and binding energy by solving the Bethe–Salpeter equation on top of the standard GW approach. We identify the interlayer and intralayer excitons by analyzing their electron-hole weights and spatial wave functions. We show that with the increase in strain magnitude, the absorption spectrum of the interlayer and intralayer excitons is red-shifted and re-ordered, and the binding energies of these layer-resolved excitons decrease monotonically and almost linearly. We derive the sensitivity of exciton binding energy to the applied strain and find that the intralayer excitons are more sensitive to strain than the interlayer excitons. For instance, a sensitivity of −7.9 meV/% is derived for the intra-MoSe2-layer excitons, which is followed by −7.4 meV/% for the intra-WSe2-layer excitons, and by −4.2 meV/% for the interlayer excitons. Our results indicate that interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayer are efficiently tunable by in-plane biaxial strain.},

keywords = {Physics and Astronomy (miscellaneous)},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.108.035302,

title = {Silicon and germanium adamantane and diamantane monolayers as two-dimensional anisotropic direct-gap semiconductors},

author = {G. Santos-Castro and T. Pandey and C. H. Vito Bruno and E. W. Santos Caetano and Milorad V. Milošević and A. Chaves and V. N. Freire},

url = {https://link.aps.org/doi/10.1103/PhysRevB.108.035302},

doi = {10.1103/PhysRevB.108.035302},

year  = {2023},

date = {2023-07-01},

urldate = {2023-07-01},

journal = {Phys. Rev. B},

volume = {108},

issue = {3},

pages = {035302},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Craco2023,

title = {Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder},

author = {L. Craco and S. S. Carara and E. da Silva Barboza and Milorad V. Milošević and Teldo A. S. Pereira},

doi = {10.1039/d3ra00898c},

issn = {2046-2069},

year  = {2023},

date = {2023-06-09},

urldate = {2023-06-09},

journal = {RSC Adv.},

volume = {13},

number = {26},

pages = {17907--17913},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Crystal structure of cubic BAs bulk crystal. B and As are represented as small and large spheres, respectively.},

keywords = {General Chemical Engineering, General Chemistry},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.107.195119,

title = {High Chern number in strained thin films of dilute magnetic topological insulators},

author = {Mohammad Shafiei, Farhad Fazileh, François M. Peeters, and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.107.195119},

doi = {10.1103/PhysRevB.107.195119},

year  = {2023},

date = {2023-05-01},

urldate = {2023-05-01},

journal = {Phys. Rev. B},

volume = {107},

issue = {19},

pages = {195119},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.107.165306,

title = {Wave-packet scattering at a normal-superconductor interface in two-dimensional materials: A generalized theoretical approach},

author = {F. J. A. Linard and V. N. Moura and L. Covaci and Milorad V. Milošević and A. Chaves},

url = {https://link.aps.org/doi/10.1103/PhysRevB.107.165306},

doi = {10.1103/PhysRevB.107.165306},

year  = {2023},

date = {2023-04-01},

urldate = {2023-04-01},

journal = {Phys. Rev. B},

volume = {107},

issue = {16},

pages = {165306},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevApplied.19.044073,

title = {Probing Confined Vortices with a Superconducting Nanobridge},

author = {M. Foltyn and K. Norowski and M. J. Wyszyıfmmode acutenelse ńfiski and A. S. Arruda and Milorad V. Milošević and M. Zgirski},

url = {https://link.aps.org/doi/10.1103/PhysRevApplied.19.044073},

doi = {10.1103/PhysRevApplied.19.044073},

year  = {2023},

date = {2023-04-01},

urldate = {2023-04-01},

journal = {Phys. Rev. Appl.},

volume = {19},

issue = {4},

pages = {044073},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevMaterials.7.024421,

title = {Stacking-dependent topological magnons in bilayer CrI3},

author = {Maarten Soenen, Cihan Bacaksiz, Raí M. Menezes, and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.024421},

doi = {10.1103/PhysRevMaterials.7.024421},

year  = {2023},

date = {2023-02-01},

urldate = {2023-02-01},

journal = {Phys. Rev. Mater.},

volume = {7},

issue = {2},

pages = {024421},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevLett.130.057001,

title = {Chester Supersolid of Spatially Indirect Excitons in Double-Layer Semiconductor Heterostructures},

author = {Sara Conti and Andrea Perali and Alexander R. Hamilton and Milorad V. Milošević and François M. Peeters and David Neilson},

url = {https://link.aps.org/doi/10.1103/PhysRevLett.130.057001},

doi = {10.1103/PhysRevLett.130.057001},

year  = {2023},

date = {2023-02-01},

urldate = {2023-02-01},

journal = {Phys. Rev. Lett.},

volume = {130},

issue = {5},

pages = {057001},

publisher = {American Physical Society},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Han2022,

title = {Orbital‐Hybridization‐Driven Charge Density Wave Transition in CsV_{3}Sb_{5} Kagome Superconductor},

author = {Shulun Han and Chi Sin Tang and Linyang Li and Yi Liu and Huimin Liu and Jian Gou and Jing Wu and Difan Zhou and Ping Yang and Caozheng Diao and Jiacheng Ji and Jinke Bao and Lingfeng Zhang and Mingwen Zhao and Milorad V. Milošević and Yanqun Guo and Lijun Tian and Mark B. H. Breese and Guanghan Cao and Chuanbing Cai and Andrew T. S. Wee and Xinmao Yin},

doi = {10.1002/adma.202209010},

issn = {1521-4095},

year  = {2023},

date = {2023-02-00},

journal = {Advanced Materials},

volume = {35},

number = {8},

publisher = {Wiley},

abstract = {AbstractOwing to its inherent non‐trivial geometry, the unique structural motif of the recently discovered kagome topological superconductor AV3Sb5 (A = K, Rb, Cs) is an ideal host of diverse topologically non‐trivial phenomena, including giant anomalous Hall conductivity, topological charge order, charge density wave (CDW), and unconventional superconductivity. Despite possessing a normal‐state CDW order in the form of topological chiral charge order and diverse superconducting gaps structures, it remains unclear how fundamental atomic‐level properties and many‐body effects including Fermi surface nesting, electron–phonon coupling, and orbital hybridization contribute to these symmetry‐breaking phenomena. Here, the direct participation of the V3d–Sb5p orbital hybridization in mediating the CDW phase transition in CsV3Sb5 is reported. The combination of temperature‐dependent X‐ray absorption and first‐principles studies clearly indicates the inverse Star‐of‐David structure as the preferred reconstruction in the low‐temperature CDW phase. The results highlight the critical role that Sb orbitals play and establish orbital hybridization as the direct mediator of the CDW states and structural transition dynamics in kagome unconventional superconductors. This is a significant step toward the fundamental understanding and control of the emerging correlated phases from the kagome lattice through the orbital interactions and provides promising approaches to novel regimes in unconventional orders and topology.},

keywords = {General Materials Science, Mechanical Engineering, Mechanics of Materials},

pubstate = {published},

tppubtype = {article}

}

@article{D2NR07171A,

title = {Strong gate-tunability of flat bands in bilayer graphene due to moiré encapsulation between hBN monolayers},

author = {Robin Smeyers and Milorad V. Milošević and Lucian Covaci},

url = {http://dx.doi.org/10.1039/D2NR07171A},

doi = {10.1039/D2NR07171A},

year  = {2023},

date = {2023-01-01},

journal = {Nanoscale},

volume = {15},

issue = {9},

pages = {4561-4569},

publisher = {The Royal Society of Chemistry},

abstract = {When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moiré pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moiré stacking may offer even richer benefits. Using advanced tight-binding simulations on atomistically-relaxed heterostructures, here we show that the gap at the secondary Dirac point can be opened in selected moiré-stacking configurations, and is independent of any additional vertical gating of the heterostructure. On the other hand, gating can broadly tune the gap at the principal Dirac point, and may thereby strongly compress the first moiré mini-band in width against the moiré-induced gap at the secondary Dirac point. We reveal that in hBN-encapsulated bilayer graphene this novel mechanism can lead to isolated bands flatter than 10 meV under moderate gating, hence presenting a convenient pathway towards electronically-controlled strongly-correlated states on demand.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D3NR00347G,

title = {Superconductivity in functionalized niobium-carbide MXenes},

author = {Cem Sevik and Jonas Bekaert and Milorad V. Milošević},

url = {http://dx.doi.org/10.1039/D3NR00347G},

doi = {10.1039/D3NR00347G},

year  = {2023},

date = {2023-01-01},

journal = {Nanoscale},

volume = {15},

issue = {19},

pages = {8792-8799},

publisher = {The Royal Society of Chemistry},

abstract = {We detail the effects of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb2C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For bulk layered Nb2CCl2, the calculated superconducting transition temperature (Tc) is in very good agreement with the recently measured value of 6 K. We show that Tc is enhanced to 10 K for monolayer Nb2CCl2, due to an increase in the density of states at the Fermi level, and the corresponding electron–phonon coupling. We further demonstrate feasible gate- and strain-induced enhancements of Tc for both bulk-layered and monolayer Nb2CCl2 crystals, resulting in Tc values of around 38 K. In the S-functionalized Nb2CCl2 crystals, our calculations reveal the importance of phonon softening in understanding their superconducting properties. Finally, we predict that Nb3C2S2 in bulk-layered and monolayer forms is also superconducting, with a Tc of around 28 K. Considering that Nb2C is not superconducting in pristine form, our findings promote functionalization as a pathway towards robust superconductivity in MXenes.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D3TC02169F,

title = {High thermoelectric figure of merit in p-type Mg3Si2Te6: role of multi-valley bands and high anharmonicity},

author = {Tribhuwan Pandey and François M. Peeters and Milorad V. Milošević},

url = {http://dx.doi.org/10.1039/D3TC02169F},

doi = {10.1039/D3TC02169F},

year  = {2023},

date = {2023-01-01},

journal = {J. Mater. Chem. C},

volume = {11},

issue = {33},

pages = {11185-11194},

publisher = {The Royal Society of Chemistry},

abstract = {Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon–phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of κl = 0.5 W m−1 K−1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low κl, p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{10044225,

title = {Detection and Measurement of Picoseconds-Pulsed Laser Energy Using a NbTiN Superconducting Filament},

author = {K. Harrabi and K. Gasmi and A. Mekki and H. Bahlouli and S. Kunwar and Milorad V. Milošević},

url = {https://ieeexplore.ieee.org/abstract/document/10044225},

doi = {10.1109/TASC.2023.3243193},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {IEEE Transactions on Applied Superconductivity},

volume = {33},

number = {5},

pages = {1-5},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{ANDELKOVIC2023115607,

title = {Wave-packet propagation in a graphene geometric diode},

author = {M. Andelkovic and Kh. Yu. Rakhimov and A. Chaves and G. R. Berdiyorov and Milorad V. Milošević},

url = {https://www.sciencedirect.com/science/article/pii/S1386947722004301},

doi = {https://doi.org/10.1016/j.physe.2022.115607},

issn = {1386-9477},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Physica E: Low-dimensional Systems and Nanostructures},

volume = {147},

pages = {115607},

abstract = {Dynamics of electron wave-packets is studied using the continuum Dirac model in a graphene geometric diode where the propagation of the wave packet is favored in certain direction due to the presence of geometric constraints. Clear rectification is obtained in the THz frequency range with the maximum rectification level of 3.25, which is in good agreement with recent experiments on graphene ballistic diodes. The rectification levels are considerably higher for systems with narrower channels. In this case, the wave packet transmission probabilities and rectification rate also strongly depend on the energy of the incident wave packet, as a result of the quantum nature of energy levels along such channels. These findings can be useful for fundamental understanding of the charge carrier dynamics in graphene geometry diodes.},

keywords = {Continuum Dirac model, Graphene, Graphene geometric diode, Transmission probabilities, Wave packet propagation},

pubstate = {published},

tppubtype = {article}

}